BPS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CX1 | CX2 | doub | 1.39Å | 1.49Å | Aromatic |
| CX1 | CX6 | sing | 1.38Å | 1.46Å | Aromatic |
| CX1 | H1 | sing | 1.08Å | 1.08Å | |
| CX2 | CX3 | sing | 1.39Å | 1.50Å | Aromatic |
| CX2 | CX7 | sing | 1.48Å | 1.44Å | Aromatic |
| CX3 | CX4 | doub | 1.38Å | 1.46Å | Aromatic |
| CX3 | SX1 | sing | 1.76Å | 1.42Å | |
| CX4 | CX5 | sing | 1.38Å | 1.48Å | Aromatic |
| CX4 | HX4 | sing | 1.08Å | 1.08Å | |
| CX5 | CX6 | doub | 1.38Å | 1.46Å | Aromatic |
| CX5 | HX5 | sing | 1.08Å | 1.08Å | |
| CX6 | HX6 | sing | 1.08Å | 1.08Å | |
| CX7 | CX8 | sing | 1.39Å | 1.48Å | Aromatic |
| CX7 | CXC | doub | 1.39Å | 1.49Å | Aromatic |
| CX8 | CX9 | doub | 1.38Å | 1.47Å | Aromatic |
| CX8 | HX8 | sing | 1.08Å | 1.08Å | |
| CX9 | CXA | sing | 1.38Å | 1.47Å | Aromatic |
| CX9 | HX9 | sing | 1.08Å | 1.08Å | |
| CXA | CXB | doub | 1.38Å | 1.47Å | Aromatic |
| CXA | HX10 | sing | 1.08Å | 1.08Å | |
| CXB | CXC | sing | 1.38Å | 1.47Å | Aromatic |
| CXB | HX11 | sing | 1.08Å | 1.08Å | |
| CXC | HX12 | sing | 1.08Å | 1.08Å | |
| SX1 | OX1 | sing | 1.52Å | 1.42Å | |
| SX1 | OX2 | doub | 1.42Å | 1.53Å | |
| OX1 | HX1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CX2 | CX1 | CX6 | 120.4° | 119.9° |
| CX2 | CX1 | H1 | 119.8° | 120.1° |
| CX1 | CX2 | CX3 | 119.7° | 119.8° |
| CX1 | CX2 | CX7 | 118.6° | 120.1° |
| CX6 | CX1 | H1 | 119.8° | 120.0° |
| CX1 | CX6 | CX5 | 119.8° | 120.1° |
| CX1 | CX6 | HX6 | 120.1° | 120.0° |
| CX3 | CX2 | CX7 | 121.8° | 120.1° |
| CX2 | CX3 | CX4 | 118.7° | 119.9° |
| CX2 | CX3 | SX1 | 121.7° | 120.1° |
| CX2 | CX7 | CX8 | 120.2° | 120.1° |
| CX2 | CX7 | CXC | 119.7° | 120.1° |
| CX4 | CX3 | SX1 | 119.7° | 120.1° |
| CX3 | CX4 | CX5 | 121.0° | 120.1° |
| CX3 | CX4 | HX4 | 119.5° | 119.9° |
| CX3 | SX1 | OX1 | 124.9° | 100.0° |
| CX3 | SX1 | OX2 | 111.6° | 100.0° |
| CX5 | CX4 | HX4 | 119.5° | 120.0° |
| CX4 | CX5 | CX6 | 120.5° | 120.3° |
| CX4 | CX5 | HX5 | 119.8° | 119.9° |
| CX6 | CX5 | HX5 | 119.7° | 119.9° |
| CX5 | CX6 | HX6 | 120.1° | 119.9° |
| CX8 | CX7 | CXC | 120.1° | 119.8° |
| CX7 | CX8 | CX9 | 119.7° | 119.8° |
| CX7 | CX8 | HX8 | 120.1° | 120.1° |
| CX7 | CXC | CXB | 119.8° | 119.8° |
| CX7 | CXC | HX12 | 120.1° | 120.0° |
| CX9 | CX8 | HX8 | 120.1° | 120.1° |
| CX8 | CX9 | CXA | 119.9° | 120.1° |
| CX8 | CX9 | HX9 | 120.0° | 119.9° |
| CXA | CX9 | HX9 | 120.1° | 120.0° |
| CX9 | CXA | CXB | 120.6° | 120.3° |
| CX9 | CXA | HX10 | 119.7° | 119.9° |
| CXB | CXA | HX10 | 119.7° | 119.9° |
| CXA | CXB | CXC | 119.9° | 120.1° |
| CXA | CXB | HX11 | 120.0° | 119.9° |
| CXC | CXB | HX11 | 120.0° | 119.9° |
| CXB | CXC | HX12 | 120.1° | 120.1° |
| OX1 | SX1 | OX2 | 104.8° | 100.0° |
| SX1 | OX1 | HX1 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CX2 | CX1 | CX6 | H1 | 180.0° | 179.7° |
| CX1 | CX2 | CX3 | CX7 | 180.0° | 179.4° |
| CX1 | CX2 | CX3 | CX4 | 0.3° | 0.5° |
| CX1 | CX2 | CX3 | SX1 | 180.0° | 179.7° |
| CX2 | CX1 | CX6 | CX5 | 0.1° | 0.4° |
| CX2 | CX1 | CX6 | HX6 | 179.9° | 179.7° |
| CX1 | CX2 | CX7 | CX8 | 85.3° | 121.3° |
| CX1 | CX2 | CX7 | CXC | 94.6° | 59.0° |
| CX6 | CX1 | CX2 | CX3 | 0.1° | 0.6° |
| CX6 | CX1 | CX2 | CX7 | 179.8° | 180.0° |
| CX1 | CX6 | CX5 | CX4 | 0.1° | 0.1° |
| CX1 | CX6 | CX5 | HX6 | 180.0° | 179.9° |
| CX1 | CX6 | CX5 | HX5 | 179.9° | 180.0° |
| H1 | CX1 | CX2 | CX3 | 179.9° | 179.7° |
| H1 | CX1 | CX2 | CX7 | 0.2° | 0.3° |
| H1 | CX1 | CX6 | CX5 | 179.9° | 179.9° |
| H1 | CX1 | CX6 | HX6 | 0.1° | 0.0° |
| CX2 | CX3 | CX4 | SX1 | 179.7° | 179.8° |
| CX2 | CX3 | CX4 | CX5 | 0.3° | 0.2° |
| CX2 | CX3 | CX4 | HX4 | 179.7° | 179.7° |
| CX3 | CX2 | CX7 | CX8 | 94.8° | 58.1° |
| CX3 | CX2 | CX7 | CXC | 85.3° | 121.6° |
| CX2 | CX3 | SX1 | OX1 | 67.6° | 81.8° |
| CX2 | CX3 | SX1 | OX2 | 164.8° | 20.4° |
| CX7 | CX2 | CX3 | CX4 | 179.6° | 179.9° |
| CX7 | CX2 | CX3 | SX1 | 0.1° | 0.3° |
| CX2 | CX7 | CX8 | CXC | 179.9° | 179.7° |
| CX2 | CX7 | CX8 | CX9 | 179.9° | 179.7° |
| CX2 | CX7 | CX8 | HX8 | 0.1° | 0.3° |
| CX2 | CX7 | CXC | CXB | 180.0° | 180.0° |
| CX2 | CX7 | CXC | HX12 | 0.1° | 0.0° |
| CX3 | CX4 | CX5 | HX4 | 180.0° | 179.9° |
| CX3 | CX4 | CX5 | CX6 | 0.1° | 0.0° |
| CX3 | CX4 | CX5 | HX5 | 179.9° | 180.0° |
| CX4 | CX3 | SX1 | OX1 | 112.1° | 98.5° |
| CX4 | CX3 | SX1 | OX2 | 15.5° | 159.4° |
| SX1 | CX3 | CX4 | CX5 | 180.0° | 180.0° |
| SX1 | CX3 | CX4 | HX4 | 0.1° | 0.1° |
| CX3 | SX1 | OX1 | OX2 | 130.4° | 102.2° |
| CX3 | SX1 | OX1 | HX1 | 53.7° | 180.0° |
| CX4 | CX5 | CX6 | HX5 | 180.0° | 179.9° |
| CX4 | CX5 | CX6 | HX6 | 179.9° | 180.0° |
| HX4 | CX4 | CX5 | CX6 | 179.9° | 179.9° |
| HX4 | CX4 | CX5 | HX5 | 0.1° | 0.0° |
| HX5 | CX5 | CX6 | HX6 | 0.1° | 0.1° |
| CX7 | CX8 | CX9 | HX8 | 180.0° | 179.4° |
| CX7 | CX8 | CX9 | CXA | 0.1° | 0.7° |
| CX7 | CX8 | CX9 | HX9 | 179.9° | 179.7° |
| CX8 | CX7 | CXC | CXB | 0.1° | 0.3° |
| CX8 | CX7 | CXC | HX12 | 180.0° | 179.7° |
| CXC | CX7 | CX8 | CX9 | 0.0° | 0.6° |
| CXC | CX7 | CX8 | HX8 | 180.0° | 180.0° |
| CX7 | CXC | CXB | CXA | 0.0° | 0.0° |
| CX7 | CXC | CXB | HX12 | 180.0° | 180.0° |
| CX7 | CXC | CXB | HX11 | 179.9° | 180.0° |
| CX8 | CX9 | CXA | HX9 | 180.0° | 179.7° |
| CX8 | CX9 | CXA | CXB | 0.1° | 0.4° |
| CX8 | CX9 | CXA | HX10 | 179.9° | 179.7° |
| HX8 | CX8 | CX9 | CXA | 179.9° | 180.0° |
| HX8 | CX8 | CX9 | HX9 | 0.0° | 0.3° |
| CX9 | CXA | CXB | HX10 | 180.0° | 179.9° |
| CX9 | CXA | CXB | CXC | 0.0° | 0.0° |
| CX9 | CXA | CXB | HX11 | 180.0° | 179.9° |
| HX9 | CX9 | CXA | CXB | 179.9° | 180.0° |
| HX9 | CX9 | CXA | HX10 | 0.1° | 0.0° |
| CXA | CXB | CXC | HX11 | 180.0° | 180.0° |
| CXA | CXB | CXC | HX12 | 180.0° | 180.0° |
| HX10 | CXA | CXB | CXC | 180.0° | 179.9° |
| HX10 | CXA | CXB | HX11 | 0.0° | 0.0° |
| HX11 | CXB | CXC | HX12 | 0.0° | 0.1° |
| OX2 | SX1 | OX1 | HX1 | 175.9° | 77.8° |
